2,1,3-benzothiadiazol-4-amine;methane

C7H9N3S — CID 142242922

IUPAC2,1,3-benzothiadiazol-4-amine;methane
SMILESC.Nc1cccc2nsnc12
InChIInChI=1S/C6H5N3S.CH4/c7-4-2-1-3-5-6(4)9-10-8-5;/h1-3H,7H2;1H4
InChIKeyWPUTVXQMFXDVFF-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.91
Rot. Bonds

About 2,1,3-benzothiadiazol-4-amine;methane

2,1,3-benzothiadiazol-4-amine;methane (PubChem CID 142242922) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 2,1,3-benzothiadiazol-4-amine;methane.

Molecular Properties

Compound Name2,1,3-benzothiadiazol-4-amine;methane
PubChem CID142242922
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name2,1,3-benzothiadiazol-4-amine;methane
SMILESC.Nc1cccc2nsnc12
InChIInChI=1S/C6H5N3S.CH4/c7-4-2-1-3-5-6(4)9-10-8-5;/h1-3H,7H2;1H4
InChIKeyWPUTVXQMFXDVFF-UHFFFAOYSA-N
XLogP1.91
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-6-methylphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343954
2,1,3-benzothiadiazol-4-ylmethanethiol
CID 3063273
4-ethynyl-2,1,3-benzothiadiazole
CID 59560500
sodium 2,1,3-benzothiadiazole-4-sulfonate
CID 70700530
4-isothiocyanato-2,1,3-benzothiadiazole
CID 2776285
4-(2-methylpropyl)-2,1,3-benzothiadiazole
CID 23566522
[1,2,5]thiadiazolo[3,4-c]azepin-4-one
CID 172806104
4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
CID 132539034
N-oxo-2,1,3-benzothiadiazole-4-carboxamide
CID 134287124
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
[5-(2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]methanamine
CID 170943912
2-amino-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 110470032

Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzothiadiazol-4-amine;methane?
The IUPAC name of 2,1,3-benzothiadiazol-4-amine;methane (CID 142242922) is 2,1,3-benzothiadiazol-4-amine;methane.
What is the SMILES notation for 2,1,3-benzothiadiazol-4-amine;methane?
The canonical SMILES for 2,1,3-benzothiadiazol-4-amine;methane is C.Nc1cccc2nsnc12.
What is the InChIKey of 2,1,3-benzothiadiazol-4-amine;methane?
The InChIKey is WPUTVXQMFXDVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3S.CH4/c7-4-2-1-3-5-6(4)9-10-8-5;/h1-3H,7H2;1H4.
What are the key properties of 2,1,3-benzothiadiazol-4-amine;methane?
2,1,3-benzothiadiazol-4-amine;methane has a molecular weight of 167.24 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzothiadiazol-4-amine;methane is sourced from PubChem (CID 142242922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).